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Hi,<br>
Rencently, i am using wannier90 to interplot the bandstructure of
topolocical insulator (i.e Bi2Se3). However I find it is very hard
to construct the MLWF for this material. i have tried various
initial projections, but the MLWF never seem to be converged. Then i
read the thread about the HgTe topological insulator and read the
papers
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Ivo suggested. However it is still hard for me to get some clue for
construct the correct input for wannier90. The following is my basic
input for Bi2Se3, can anyone guide me the parameters i need to
obtain the MLWFs for Bi2Se3?<br>
###################################<br>
postproc_setup = .true. !used to write .nnkp file at first run<br>
num_iter = 10000<br>
<br>
!comment out for first run, uncomment for stand-alone wannier90 runs<br>
! to improve wannier convergence<br>
!restart = wannierise<br>
<br>
! for band plotting<br>
bands_plot = .true.<br>
begin kpoint_path<br>
Z 0.00000 0.00000 0.0000 G 0.50000 0.50000 0.5000<br>
G 0.50000 0.50000 0.5000 F 0.50000 0.00000 0.5000<br>
F 0.50000 0.00000 0.5000 G 0.00000 0.00000 0.0000<br>
G 0.00000 0.00000 0.0000 L 0.00000 0.50000 0.0000<br>
end kpoint_path<br>
<br>
iprint = 3<br>
<br>
num_wann = 14<br>
num_bands = 25 !avoids breaking up degenerate groups on k-point
mesh<br>
exclude_bands = 15-25<br>
<br>
begin projections<br>
Bi:s<br>
Se:sp3<br>
end projections<br>
<br>
mp_grid = 4 4 4<br>
..........<br>
#############################3<br>
Any suggestion will be appreciate.<br>
<br>
<br>
<br>
Sheleon<br>
<br>
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